ID: ALA4454646

Max Phase: Preclinical

Molecular Formula: C27H30FN3O3

Molecular Weight: 463.55

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCC(=O)NO

Standard InChI:  InChI=1S/C27H30FN3O3/c1-18-27(19(2)34-30-18)21-10-13-25-24(16-21)22(15-20-8-11-23(28)12-9-20)17-31(25)14-6-4-3-5-7-26(32)29-33/h8-13,16-17,33H,3-7,14-15H2,1-2H3,(H,29,32)

Standard InChI Key:  RQYNXNGSTYGHRK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 463.55

Molecular Weight (Monoisotopic): 463.2271

AlogP: 6.10

#Rotatable Bonds: 10

Polar Surface Area: 80.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: 1.42

CX LogP: 5.40

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -1.04

References

1. Wan Y, Li Y, Yan C, Yan M, Tang Z..  (2019)  Indole: A privileged scaffold for the design of anti-cancer agents.,  183  [PMID:31536895] [10.1016/j.ejmech.2019.111691]

2. Liu T,Wan Y,Xiao Y,Xia C,Duan G.  (2020)  Dual-Target Inhibitors Based on HDACs: Novel Antitumor Agents for Cancer Therapy.,  63  (17): [PMID:32320239] [10.1021/acs.jmedchem.0c00491]

3. Ghazy E,Zeyen P,Herp D,Hügle M,Schmidtkunz K,Erdmann F,Robaa D,Schmidt M,Morales ER,Romier C,Günther S,Jung M,Sippl W.  (2020)  Design, synthesis, and biological evaluation of dual targeting inhibitors of histone deacetylase 6/8 and bromodomain BRPF1.,  200  [PMID:32497960] [10.1016/j.ejmech.2020.112338]

4. Peng X, Sun Z, Kuang P, Chen J..  (2020)  Recent progress on HDAC inhibitors with dual targeting capabilities for cancer treatment.,  208  [PMID:32961382] [10.1016/j.ejmech.2020.112831]

5. Ren Q, Gao W..  (2021)  Current status in the discovery of dual BET/HDAC inhibitors.,  31  [PMID:33229136] [10.1016/j.bmcl.2020.127671]

6. Sarkar R, Banerjee S, Amin SA, Adhikari N, Jha T..  (2020)  Histone deacetylase 3 (HDAC3) inhibitors as anticancer agents: A review.,  192  [PMID:32163814] [10.1016/j.ejmech.2020.112171]

7. Liang D, Yu Y, Ma Z..  (2020)  Novel strategies targeting bromodomain-containing protein 4 (BRD4) for cancer drug discovery.,  200  [PMID:32502863] [10.1016/j.ejmech.2020.112426]

Source

Source(1):

• Scientific Literature